Information card for entry 7220779

Structure parameters

• Formula: C21 H19 I2 N O
• Calculated formula: C21 H19 I2 N O
• SMILES: c1cccc2c1[C@@]1(C(=O)N2C)C[C@H](C(=C1I)c1ccc(cc1)C)CI.c1cccc2c1[C@]1(C(=O)N2C)C[C@@H](C(=C1I)c1ccc(cc1)C)CI
• Title of publication: Assembly of 3-allyl-3-ethynyl-oxindole motifs via palladium(II)-catalyzed quaternary allylation of 3-ethynyl-3-OBoc-oxindoles
• Authors of publication: Nandarapu, Kumarswamyreddy; Muthuraj, Prakash; Samydurai, Jayakumar; Venkitasamy, KESAVAN
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.5479 ± 0.0003 Å
• b: 10.8667 ± 0.0005 Å
• c: 12.2056 ± 0.0006 Å
• α: 109.155 ± 0.003°
• β: 101.187 ± 0.002°
• γ: 100.463 ± 0.002°
• Cell volume: 1013.16 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No